1-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase编号: 401259
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: c1(C(=O)N2Cc3cc(C(C(c4ccccc4)c4ccccc4)O)ccc3OCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C30H30N2O4/c1-3-25-27(20(2)36-31-25)30(34)32-16-17-35-26-15-14-23(18-24(26)19-32)29(33)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,28-29,33H,3,16-17,19H2,1-2H3
• InChIKey: FFGPTASBGWBFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC传统名: 1-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• 别名: 1-{4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.012886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8668494
• LogD (pH = 7.4): 4.866856
• Log P: 4.866856
• 摩尔折射率: 140.267 cm^3
• 极化性: 52.98071 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.16
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5